N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide

C11H10BrF3N4 — CID 24760043

IUPACN-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
SMILESC/C(=N\C#N)N(Cc1cnc(Br)c(F)c1)CC(F)F
InChIInChI=1S/C11H10BrF3N4/c1-7(18-6-16)19(5-10(14)15)4-8-2-9(13)11(12)17-3-8/h2-3,10H,4-5H2,1H3/b18-7+
InChIKeyQHQAKEDGVNUEPG-CNHKJKLMSA-N
MW335.13 g/mol
LogP2.95
Rot. Bonds4

About N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide

N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide (PubChem CID 24760043) has the molecular formula C11H10BrF3N4 and a molecular weight of 335.13 g/mol. Its IUPAC name is N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide.

Molecular Properties

Compound NameN-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
PubChem CID24760043
Molecular FormulaC11H10BrF3N4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC NameN-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
SMILESC/C(=N\C#N)N(Cc1cnc(Br)c(F)c1)CC(F)F
InChIInChI=1S/C11H10BrF3N4/c1-7(18-6-16)19(5-10(14)15)4-8-2-9(13)11(12)17-3-8/h2-3,10H,4-5H2,1H3/b18-7+
InChIKeyQHQAKEDGVNUEPG-CNHKJKLMSA-N
XLogP2.95
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Bromo-5-(trifluoromethyl)pyridine
CID 2736434
2-Bromo-3-(trifluoromethyl)pyridine
CID 5193820
5-Bromo-2-fluoro-3-methylpyridine
CID 12056902
N-[(6-bromo-3-pyridinyl)methyl]-N-methylethanamine
CID 44302804
N-[(5-bromo-3-pyridinyl)methyl]-N-methylethanamine
CID 44302806
2-Bromo-5-[(1-methyl-4,5-dihydroimidazol-2-yl)methyl]pyridine
CID 44376469
2-(5-bromo-3-pyridinyl)-N-ethyl-N-methylethanamine
CID 44403263
2-(6-bromo-3-pyridinyl)-N-ethyl-N-methylethanamine
CID 44403283
2-Bromo-3-fluoro-5-methylpyridine
CID 13537536
3-Bromo-5-(difluoromethyl)pyridine
CID 640480
2-Bromo-3,5-dimethylpyridine
CID 11137833
(E)-N'-(5-Bromo-3-methylpyridin-2-yl)-N,N-dimethylmethanimidamide
CID 2747636

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
The IUPAC name of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide (CID 24760043) is N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide.
What is the SMILES notation for N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
The canonical SMILES for N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide is C/C(=N\C#N)N(Cc1cnc(Br)c(F)c1)CC(F)F.
What is the InChIKey of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
The InChIKey is QHQAKEDGVNUEPG-CNHKJKLMSA-N. The full InChI is InChI=1S/C11H10BrF3N4/c1-7(18-6-16)19(5-10(14)15)4-8-2-9(13)11(12)17-3-8/h2-3,10H,4-5H2,1H3/b18-7+.
What are the key properties of N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide has a molecular weight of 335.13 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide is sourced from PubChem (CID 24760043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).